Geometry & MOs

Info

ID:	171965
PubChem CID:	75447079
Reduced:	ON5H11C15 (1)
Stoich.:	AB5C11D15 (1)
Weight, g/mol:	397.06538
ΔH_f, kcal/mol:	77.75
Dipole, Da:	8.22
IP(EA), eV:	-9.1(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[methyl-(4-methylsulfonylphenyl)sulfonylamino]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)C(=O)NC3=CN4C=NN=C4C=C3)NC=C2

DOS

IR

Vibrations